2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)pentanoic acid

• ChemBase编号: 201358
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C24H27NO6/c1-3-6-18(23(27)28)25-22(26)10-9-14-13(2)16-11-17-15-7-4-5-8-19(15)30-21(17)12-20(16)31-24(14)29/h11-12,18H,3-10H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: SMWYRHCFQKNEBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)pentanoic acid
• IUPAC传统名: 2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)pentanoic acid

登记号

• PubChem SID: 164257268
• PubChem CID: 3773325

理论计算性质

• Acid pKa: 3.518976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8797832
• LogD (pH = 7.4): 0.48360118
• Log P: 3.8532436
• 摩尔折射率: 113.8323 cm^3
• 极化性: 44.862843 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds